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| SMILES: | s1c2c(CCCCC2)c(C(=O)Nc2ccc(OCC)cc2)c1NC(=O)c1ccccc1 |
| InChI: | InChI=1/C25H26N2O3S/c1-2-30-19-15-13-18(14-16-19)26-24(29)22-20-11-7-4-8-12-21(20)31-25(22)27-23(28)17-9-5-3-6-10-17/h3,5-6,9-10,13-16H,2,4,7-8,11-12H2,1H3,(H,26,29)(H,27,28) |
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Potential Energy Epot(MMFF94)=128.67 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.56 g/mol | logS: -7.27149 | SlogP: 5.92024 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0469268 | Sterimol/B1: 2.79705 | Sterimol/B2: 3.07209 | Sterimol/B3: 4.2672 | |||
| Sterimol/B4: 11.8857 | Sterimol/L: 17.945 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.588 | Positive charged surface: 451.717 | Negative charged surface: 277.871 | Volume: 415.5 | |||
| Hydrophobic surface: 634.192 | Hydrophilic surface: 95.396 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.